6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one

C17H16ClN3OS — CID 136688095

IUPAC6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC[C@@H]2c2ccsc2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H16ClN3OS/c18-12-3-4-14-13(8-12)17(22)20-16(19-14)9-21-6-1-2-15(21)11-5-7-23-10-11/h3-5,7-8,10,15H,1-2,6,9H2,(H,19,20,22)/t15-/m1/s1
InChIKeyMFMZEIMALKSZFZ-OAHLLOKOSA-N
MW345.86 g/mol
LogP3.98
Rot. Bonds3

About 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one

6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 136688095) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID136688095
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC[C@@H]2c2ccsc2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H16ClN3OS/c18-12-3-4-14-13(8-12)17(22)20-16(19-14)9-21-6-1-2-15(21)11-5-7-23-10-11/h3-5,7-8,10,15H,1-2,6,9H2,(H,19,20,22)/t15-/m1/s1
InChIKeyMFMZEIMALKSZFZ-OAHLLOKOSA-N
XLogP3.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135812515
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
7-chloro-2-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136749351
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136817537
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135767703
ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate
CID 51964683
2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 137092622
2-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137036786
7-chloro-2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazolin-4-one
CID 135626204
2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137091731

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (CID 136688095) is 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCC[C@@H]2c2ccsc2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is MFMZEIMALKSZFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-12-3-4-14-13(8-12)17(22)20-16(19-14)9-21-6-1-2-15(21)11-5-7-23-10-11/h3-5,7-8,10,15H,1-2,6,9H2,(H,19,20,22)/t15-/m1/s1.
What are the key properties of 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 345.86 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136688095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).